tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

C26H37N5O7S — CID 146251815

IUPACtert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)CCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C26H37N5O7S/c1-7-37-22(32)13-8-19-18-31(20-9-11-21(12-10-20)39(35,36)28(5)6)24(33)23(27-19)29-14-16-30(17-15-29)25(34)38-26(2,3)4/h9-12,18H,7-8,13-17H2,1-6H3
InChIKeyOAGHXWUNILVMRP-UHFFFAOYSA-N
MW563.68 g/mol
LogP2.04
Rot. Bonds8

About tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 146251815) has the molecular formula C26H37N5O7S and a molecular weight of 563.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
PubChem CID146251815
Molecular FormulaC26H37N5O7S
Molecular Weight563.68 g/mol
Exact Mass563.24
IUPAC Nametert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)CCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C26H37N5O7S/c1-7-37-22(32)13-8-19-18-31(20-9-11-21(12-10-20)39(35,36)28(5)6)24(33)23(27-19)29-14-16-30(17-15-29)25(34)38-26(2,3)4/h9-12,18H,7-8,13-17H2,1-6H3
InChIKeyOAGHXWUNILVMRP-UHFFFAOYSA-N
XLogP2.04
TPSA131.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

Ethyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57390966
Methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57394480
Propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57394481
3-Methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57396241
Butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57398036
Propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57401455
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251962
Tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146252139
Ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242951
4-[4-[4-(Dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242963
4-[5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146242989
(E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146242999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (CID 146251815) is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is CCOC(=O)CCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is OAGHXWUNILVMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O7S/c1-7-37-22(32)13-8-19-18-31(20-9-11-21(12-10-20)39(35,36)28(5)6)24(33)23(27-19)29-14-16-30(17-15-29)25(34)38-26(2,3)4/h9-12,18H,7-8,13-17H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 563.68 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).